CID 137656567

Chembl4106214

Structural Information

Molecular Formula
C30H44O10S
SMILES
CC(CC(=O)CC(C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(C4(C)C)OS(=O)(=O)O)C)O)C)C
InChI
InChI=1S/C30H44O10S/c1-15(10-17(31)11-16(2)26(35)36)18-12-22(34)30(7)25-19(32)13-21-27(3,4)23(40-41(37,38)39)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32H,8-14H2,1-7H3,(H,35,36)(H,37,38,39)/t15?,16?,18-,19+,21+,23?,28+,29-,30+/m1/s1
InChIKey
UKTSXMCLNJGRLD-JIBNASOQSA-N
Compound name
6-[(5R,7S,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-3-sulfooxy-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

596.2655 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.272776 222.5
[M+Na]+ 619.254718 224.3
[M-H]- 595.258224 220.1
[M+NH4]+ 614.299323 235.5
[M+K]+ 635.228658 224.2
[M+H-H2O]+ 579.262760 223.6
[M+HCOO]- 641.263701 216.4
[M+CH3COO]- 655.279351 256.2
[M+Na-2H]- 617.240166 224.0
[M]+ 596.26495142 227.9
[M]- 596.26604858 227.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.